An isomer of the endohedral metallofullerene Sc3N@C80 with D5h symmetry

被引：82

作者：

Duchamp, JC

Demortier, A

Fletcher, KR

Dorn, D

Iezzi, EB

Glass, T

Dorn, HC

机构：

[1] Emory & Henry Coll, Dept Chem, Emory, VA 24327 USA

[2] Virginia Polytech Inst & State Univ, Dept Chem, Blacksburg, VA 24060 USA

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 375卷 / 5-6期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0009-2614(03)00844-3

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The discovery of a new isomer of the endohedral metallofullerene Sc3N@C-80 is reported. C-13 labeled (similar to9%) Sc3N@C-80 has been synthesized and has been characterized by HPLC, mass spectroscopy and C-13 NMR data. The C-13 NMR spectrum shows six peaks with a 1:2:2:1:1:1 ratio that are assigned to the D-5h isomer. The results of theoretical calculations are also reported for the I-h and D-5h isomers of SC3N@C-80. (C) 2003 Elsevier Science B.V. All rights reserved.

引用

页码：655 / 659

页数：5

共 26 条

[1] Bonding within the endohedral fullerenes Sc3N@C78 and Sc3N@C80 as determined by density functional calculations and reexamination of the crystal structure of {Sc3N@C78}•Co(OEP)•1.5(C6H6)•0.3(CHCl3)
Campanera, JM
Bo, C
Olmstead, MM
Balch, AL
Poblet, JM
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2002, 106 (51) : 12356 - 12364
[2] EELS and 13C NMR characterization of pure Ti2@C80 metallofullerene
Cao, BP
Hasegawa, M
Okada, K
Tomiyama, T
Okazaki, T
Suenaga, K
Shinohara, H
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2001, 123 (39) : 9679 - 9680
[3] A comparison of models for calculating nuclear magnetic resonance shielding tensors
Cheeseman, JR
Trucks, GW
Keith, TA
Frisch, MJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (14) : 5497 - 5509
[4] BEYOND C-60 - THE HIGHER FULLERENES
DIEDERICH, F
WHETTEN, RL
[J]. ACCOUNTS OF CHEMICAL RESEARCH, 1992, 25 (03) : 119 - 126
[5] Fowler P.W., 2006, ATLAS FULLERENES
[6] CHARGING AND EQUILIBRATION OF FULLERENE ISOMERS
FOWLER, PW
ZERBETTO, F
[J]. CHEMICAL PHYSICS LETTERS, 1995, 243 (1-2) : 36 - 41
[7] FRISCH MJ, 2001, GAUSSIAN 98 REVISION
[8] Fullerene C80:: Are there still more isomers?
Furche, F
Ahlrichs, R
[J]. JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (23) : 10362 - 10367
[9] Isolation and characterization of C-80
Hennrich, FH
Michel, RH
Fischer, A
RichardSchneider, S
Gilb, S
Kappes, MM
Fuchs, D
Burk, M
Kobayashi, K
Nagase, S
[J]. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1996, 35 (15): : 1732 - 1734
[10] A symmetric derivative of the trimetallic nitride endohedral metallofullerene, Sc3N@C80
Iezzi, EB
Duchamp, JC
Harich, K
Glass, TE
Lee, HM
Olmstead, MM
Balch, AL
Dorn, HC
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2002, 124 (04) : 524 - 525

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